Molecular structure and transport dynamics in Nafion and sulfonated poly(ether ether ketone ketone) membranes

Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

“…The simulation results are about one third to one fourth of our previously reported experimental values [18,19,38] quantitatively. One reason for the difference between simulation results and experimental data, which were also observed in MD simulations of other non-fluorinated polymeric membranes such as sulfonated poly (ether ether ketone ketone) and sulfonated poly (phenyl sulfone) [49,50], have been attributed to the simulation of proton diffusion inside the membrane without considering Grotthuss mechanism.…”

Molecular Simulation of Gas Adsorption, Diffusion, and Permeation in Hydrated Nafion Membranes

“…the number of water molecules per sulfonic acid group of the Nafion side chain. The force fields of Nafion and hydronium ions are taken from Venkatnathan et al 13 A hydrated Nafion system is then achieved by inserting into the simulation box a certain number of water molecules given the factor λ.In this study, we consider water contents of λ = 4, 8,12,16,20, and 24, which correspond to 6.3, 11.9, 16.8, 21.1, 25.2, and 28.8 wt %, respectively. The water molecule is simulated using the SPC/E model.…”

Experimental investigation and molecular dynamics simulation of acid-doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells

“…The potential parameters for Nafion and PBI were adopted from DREIDING force field [25], as successfully used in previous studies of hydrated PEMs [26][27][28][29]. Charge equilibration (QEq) method [30] was employed to assign partial atomic charges for Nafion and PBI.…”